Most of the active pharmaceutical ingredients like Metoprolol are oxidatively metabolized by liver enzymes, such as Cytochrome P450 monooxygenases into oxygenates and therefore hydrophilic products. It is of utmost importance to identify the metabolites and to gain knowledge on their toxic impacts. By using electrochemistry, it is possible to mimic enzymatic transformations and to identify metabolic hot spots. By introducing charged‐tags into the intermediate, it is possible to detect and isolate metabolic products. The identification and synthesis of initially oxidized metabolites are important to understand possible toxic activities. The gained knowledge about the metabolism will simplify interpretation and predictions of metabolitic pathways. The oxidized products were analyzed with high performance liquid chromatography‐mass spectrometry using electrospray ionization (HPLC‐ESI‐MS) and nuclear magnetic resonance (NMR) spectroscopy. For proof‐of‐principle, we present a synthesis of one pyridinated main oxidation product of Metoprolol.

中文翻译：

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基于电化学和质谱法鉴定氧化药物代谢物的带电标签。

大多数活性药物成分（如美托洛尔）通过肝酶（如细胞色素 P450 单加氧酶）氧化代谢为含氧物，从而形成亲水性产物。鉴定代谢物并了解其毒性影响至关重要。通过使用电化学，可以模拟酶促转化并识别代谢热点。通过在中间体中引入带电标签，可以检测和分离代谢产物。最初氧化代谢物的鉴定和合成对于了解可能的毒性活动很重要。获得的关于代谢的知识将简化对代谢途径的解释和预测。使用电喷雾电离 (HPLC-ESI-MS) 和核磁共振 (NMR) 光谱法通过高效液相色谱-质谱法分析氧化产物。为了原理验证，我们提出了美托洛尔的一种吡啶化主要氧化产物的合成。